Related papers: A Reverse Non-Equilibrium Molecular Dynamics (RNEM…
Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
In order to prevent velocity, pressure, and temperature spikes at material discontinuities occurring when the interface-capturing schemes inconsistently simulate compressible multi-material flows(when the specific heats ratio is…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
The transport of energetic charged particles (e.g., cosmic rays) in turbulent magnetic fields is usually characterized in terms of the diffusion parallel and perpendicular to a large-scale (or mean) magnetic field. The nonlinear guiding…
We leverage physics-embedded differentiable graph network simulators (GNS) to accelerate particulate and fluid simulations to solve forward and inverse problems. GNS represents the domain as a graph with particles as nodes and learned…
Implementing multicomponent diffusion models in reacting-flow simulations is computationally expensive due to the challenges involved in calculating diffusion coefficients. Instead, mixture-averaged diffusion treatments are typically used…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…
Efficient computational methods that are capable of supporting experimental measures obtained at constant values of pH and redox potential are important tools as they serve to, among other things, provide additional atomic level information…
The energy balance of a partially molten rocky planet can be expressed as a non-linear diffusion equation using mixing length theory to quantify heat transport by both convection and mixing of the melt and solid phases. In this formulation…
The object of this paper is to study the influence of dispersed micrometer size particles on turbulent heat transfer mechanisms in wall-bounded flows. The strategic target of the current research is to set up a methodology to size and…
We investigate the sedimentation and vertical hydraulic transport of irregular polymetallic nodules (PMNs) using resolved CFD-DEM with multisphere particles spanning $100 < Re_p < 3000$. Shape effects induce 2.0-2.3 times drag enhancement…
Astrophysical plasmas in relativistic spacetimes, such as black hole accretion flows, are often weakly collisional and require kinetic modeling to capture non-local transport and particle acceleration. However, the extreme scale separation…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…
We develop a convergent reaction-drift-diffusion master equation (CRDDME) to facilitate the study of reaction processes in which spatial transport is influenced by drift due to one-body potential fields within general domain geometries. The…